Nonlocal density functional calculation of gas phase heats of formation

A general procedure is presented for computing the gas phase heats of formation of a wide variety of organic compounds. ΔE for the formation of the molecule from its elements at 0 K is obtained from density functional calculations (Gaussian 92/DFT) for optimized geometries. This result is converted...

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Veröffentlicht in:	Journal of computational chemistry 1995-05, Vol.16 (5), p.654-658
Hauptverfasser:	Habibollahzadeh, Dariush, Grice, M. Edward, Concha, Monica C., Murray, Jane S., Politzer, Peter
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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